CID 75762

2588-24-1

Structural Information

Molecular Formula
C23H18O9S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)C(=O)O
InChI
InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)
InChIKey
LGKSNCHFKPHIJM-UHFFFAOYSA-N
Compound name
5-[3-(3-carboxy-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.06714 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07442 201.6
[M+Na]+ 493.05636 213.0
[M+NH4]+ 488.10096 207.8
[M+K]+ 509.03030 206.9
[M-H]- 469.05986 204.2
[M+Na-2H]- 491.04181 207.7
[M]+ 470.06659 204.5
[M]- 470.06769 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.